ACCESSION: MSBNK-Keio_Univ-KO002468
RECORD_TITLE: Blasticidin S; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B019

CH$NAME: Blasticidin S
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₆N₈O₅
CH$EXACT_MASS: 422.20262
CH$SMILES: NC(=N)N(C)CC[C@@H](N)CC(=O)N[C@@H](C=2)[C@@H](C(O)=O)O[C@H](C2)N(C=1)C(=O)N=C(N)C1
CH$IUPAC: InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)
CH$LINK: CAS 2079-00-7
CH$LINK: CHEBI 15353
CH$LINK: KEGG C02010
CH$LINK: NIKKAJI J9.250I
CH$LINK: PUBCHEM SID:5106
CH$LINK: INCHIKEY CXNPLSGKWMLZPZ-UHFFFAOYSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 423
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0000900000-d247cb54d63cac19bd1b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  163.100 727723.5 48
  179.900 158416.0 10
  185.300 257426.0 17
  203.100 34653.5 2
  207.000 54455.5 4
  217.400 153465.5 10
  229.400 123762.5 8
  243.400 44554.5 3
  244.700 49505.0 3
  253.200 24752.5 2
  260.700 49505.0 3
  261.200 787129.5 52
  265.100 34653.5 2
  268.300 14851.5 1
  281.200 19802.0 1
  283.000 14851.5 1
  293.400 34653.5 2
  305.200 118812.0 8
  306.300 292079.5 19
  308.900 24752.5 2
  312.500 321782.5 21
  323.500 24752.5 2
  334.300 9901.0 1
  347.500 277228.0 18
  363.400 108911.0 7
  378.200 14851.5 1
  387.200 34653.5 2
  423.600 15108926.0 999
//